3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2,5-difluorophenyl)piperidine-1-carboxamide

• ChemBase编号: 332888
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)Nc2cc(ccc2F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)N1CCCC(C1)c1nccn1CC1CCC1)F
• InChI: InChI=1S/C20H24F2N4O/c21-16-6-7-17(22)18(11-16)24-20(27)26-9-2-5-15(13-26)19-23-8-10-25(19)12-14-3-1-4-14/h6-8,10-11,14-15H,1-5,9,12-13H2,(H,24,27)
• InChIKey: FCRSVXSCPXBNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2,5-difluorophenyl)piperidine-1-carboxamide
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-N-(2,5-difluorophenyl)piperidine-1-carboxamide
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-N-(2,5-difluorophenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.190617
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.822562
• LogD (pH = 7.4): 3.4603436
• Log P: 3.489193
• 摩尔折射率: 100.3013 cm^3
• 极化性: 37.17445 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.48
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4